| /dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
| H A D | pair_tersoff_mod_omp.cpp | 95 double rsq,rsq1,rsq2; in eval() local
221 rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; in eval()
224 rsq2 += shift*shift + 2*sqrt(rsq2)*shift; in eval()
226 if (rsq2 > params[iparam_ijk].cutsq) continue; in eval()
231 zeta_ij += zeta(¶ms[iparam_ijk],rsq1,rsq2,r1_hat,r2_hat); in eval()
262 rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; in eval()
265 rsq2 += shift*shift + 2*sqrt(rsq2)*shift; in eval()
267 if (rsq2 > params[iparam_ijk].cutsq) continue; in eval()
273 rsq1,rsq2,r1_hat,r2_hat,fi,fj,fk); in eval()
|
| H A D | pair_tersoff_omp.cpp | 98 double rsq,rsq1,rsq2; in eval() local
233 rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; in eval()
236 rsq2 += shift*shift + 2*sqrt(rsq2)*shift; in eval()
238 if (rsq2 >= params[iparam_ijk].cutsq) continue; in eval()
243 zeta_ij += zeta(¶ms[iparam_ijk],rsq1,rsq2,r1_hat,r2_hat); in eval()
273 rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; in eval()
276 rsq2 += shift*shift + 2*sqrt(rsq2)*shift; in eval()
278 if (rsq2 >= params[iparam_ijk].cutsq) continue; in eval()
284 rsq1,rsq2,r1_hat,r2_hat,fi,fj,fk); in eval()
|
| H A D | pair_tersoff_mod_c_omp.cpp | 95 double rsq,rsq1,rsq2; in eval() local
221 rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; in eval()
224 rsq2 += shift*shift + 2*sqrt(rsq2)*shift; in eval()
226 if (rsq2 > params[iparam_ijk].cutsq) continue; in eval()
231 zeta_ij += zeta(¶ms[iparam_ijk],rsq1,rsq2,r1_hat,r2_hat); in eval()
262 rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; in eval()
265 rsq2 += shift*shift + 2*sqrt(rsq2)*shift; in eval()
267 if (rsq2 > params[iparam_ijk].cutsq) continue; in eval()
273 rsq1,rsq2,r1_hat,r2_hat,fi,fj,fk); in eval()
|
| H A D | angle_cosine_delta_omp.cpp | 87 double rsq1,rsq2,r1,r2,c,a,cot,a11,a12,a22,b11,b12,b22,c0,s0,s; in eval() local
116 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval()
117 r2 = sqrt(rsq2); in eval()
149 a22 = a*c / rsq2; in eval()
153 b22 = -a*c*cot / rsq2; in eval()
|
| H A D | angle_class2_omp.cpp | 89 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2; in eval() local
119 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval()
120 r2 = sqrt(rsq2); in eval()
147 a22 = a*c / rsq2; in eval()
193 aa11 = aa1 * c / rsq2; in eval()
194 aa21 = aa2 * c / rsq2; in eval()
|
| H A D | angle_cosine_omp.cpp | 87 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in eval() local
116 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval()
117 r2 = sqrt(rsq2); in eval()
133 a22 = a*c / rsq2; in eval()
|
| H A D | angle_cosine_shift_omp.cpp | 87 double rsq1,rsq2,r1,r2,c,s,cps,a11,a12,a22; in eval() local
116 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval()
117 r2 = sqrt(rsq2); in eval()
138 a22 = (-kcos +ksin*cps )*c/ rsq2; in eval()
|
| H A D | angle_harmonic_omp.cpp | 88 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in eval() local
117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval()
118 r2 = sqrt(rsq2); in eval()
142 a22 = a*c / rsq2; in eval()
|
| H A D | angle_table_omp.cpp | 87 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in eval() local
117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval()
118 r2 = sqrt(rsq2); in eval()
142 a22 = a*c / rsq2; in eval()
|
| H A D | angle_fourier_omp.cpp | 88 double rsq1,rsq2,r1,r2,c,c2,a,a11,a12,a22; in eval() local
117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval()
118 r2 = sqrt(rsq2); in eval()
138 a22 = a*c / rsq2; in eval()
|
| H A D | angle_cosine_squared_omp.cpp | 88 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in eval() local
117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval()
118 r2 = sqrt(rsq2); in eval()
138 a22 = a*c / rsq2; in eval()
|
| H A D | angle_cosine_shift_exp_omp.cpp | 87 double rsq1,rsq2,r1,r2,c,s,a11,a12,a22; in eval() local
117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval()
118 r2 = sqrt(rsq2); in eval()
154 a22 = ff*c/ rsq2; in eval()
|
| H A D | angle_fourier_simple_omp.cpp | 94 double rsq1, rsq2, r1, r2, c, cn, th, nth, a, a11, a12, a22; in eval() local
123 rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2; in eval()
124 r2 = sqrt(rsq2); in eval()
161 a22 = a * c / rsq2; in eval()
|
| H A D | angle_cosine_periodic_omp.cpp | 89 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in eval() local
119 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval()
120 r2 = sqrt(rsq2); in eval()
169 a22 = a*c / rsq2; in eval()
|
| H A D | angle_quartic_omp.cpp | 88 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in eval() local
117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval()
118 r2 = sqrt(rsq2); in eval()
147 a22 = a*c / rsq2; in eval()
|
| H A D | angle_charmm_omp.cpp | 88 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in eval() local
118 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval()
119 r2 = sqrt(rsq2); in eval()
162 a22 = a*c / rsq2; in eval()
|
| H A D | pair_comb_omp.cpp | 93 double rsq,rsq1,rsq2; in eval() local
297 rsq2 = dot3(delr2,delr2); in eval()
299 if (rsq2 > params[iparam_ijk].cutsq) continue; in eval()
301 zeta_ij += zeta(¶ms[iparam_ijk],rsq1,rsq2,delr1,delr2); in eval()
341 rsq2 = dot3(delr2,delr2); in eval()
342 if (rsq2 > params[iparam_ijk].cutsq) continue; in eval()
348 rsq1,rsq2,delr1,delr2,fi,fj,fk); in eval()
352 elp_ij = elp(¶ms[iparam_ijk],rsq1,rsq2,delr1,delr2); in eval()
353 flp(¶ms[iparam_ijk],rsq1,rsq2,delr1,delr2,filp,fjlp,fklp); in eval()
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/MANYBODY/ |
| H A D | pair_nb3b_harmonic.cpp | 79 double rsq1,rsq2; in compute() local
129 rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; in compute()
130 if (rsq2 > params[ikparam].cutsq) continue; in compute()
133 rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); in compute()
364 double rsq1, double rsq2, in threebody() argument
374 r2 = sqrt(rsq2); in threebody()
396 a22 = a*c / rsq2; in threebody()
|
| H A D | pair_tersoff.cpp | 121 double rsq,rsq1,rsq2; in eval() local
255 rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; in eval()
258 rsq2 += shift*shift + 2*sqrt(rsq2)*shift; in eval()
260 if (rsq2 >= params[iparam_ijk].cutsq) continue; in eval()
265 zeta_ij += zeta(¶ms[iparam_ijk],rsq1,rsq2,r1_hat,r2_hat); in eval()
295 rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; in eval()
298 rsq2 += shift*shift + 2*sqrt(rsq2)*shift; in eval()
300 if (rsq2 >= params[iparam_ijk].cutsq) continue; in eval()
306 rsq1,rsq2,r1_hat,r2_hat,fi,fj,fk); in eval()
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/ |
| H A D | angle_cosine_delta.cpp | 41 double rsq1,rsq2,r1,r2,c,a,cot,a11,a12,a22,b11,b12,b22,c0,s0,s; in compute() local
74 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute()
75 r2 = sqrt(rsq2); in compute()
107 a22 = a*c / rsq2; in compute()
111 b22 = -a*c*cot / rsq2; in compute()
|
| H A D | angle_cosine_shift.cpp | 64 double rsq1,rsq2,r1,r2,c,s,cps,kcos,ksin,a11,a12,a22; in compute() local
97 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute()
98 r2 = sqrt(rsq2); in compute()
119 a22 = (-kcos +ksin*cps )*c/ rsq2; in compute()
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
| H A D | angle_cosine.cpp | 54 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in compute() local
87 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute()
88 r2 = sqrt(rsq2); in compute()
104 a22 = a*c / rsq2; in compute()
|
| H A D | angle_cosine_squared.cpp | 64 double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; in compute() local
97 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute()
98 r2 = sqrt(rsq2); in compute()
118 a22 = a*c / rsq2; in compute()
|
| H A D | angle_harmonic.cpp | 60 double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; in compute() local
93 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute()
94 r2 = sqrt(rsq2); in compute()
118 a22 = a*c / rsq2; in compute()
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | pair_sw_kokkos.cpp | 340 if (rsq2 >= d_params[ikparam].cutsq) continue; in operator ()()
343 rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); in operator ()()
458 if (rsq2 >= d_params[ikparam].cutsq) continue; in operator ()()
461 rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); in operator ()()
542 if (rsq2 >= d_params[jkparam].cutsq) continue; in operator ()()
546 rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); in operator ()()
549 rsq1,rsq2,delr1,delr2,fj); in operator ()()
690 const F_FLOAT& rsq1, const F_FLOAT& rsq2, in threebody() argument
706 r2 = sqrt(rsq2); in threebody()
707 rinvsq2 = 1.0/rsq2; in threebody()
[all …]
|